(7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H25N5O2 — CID 136712997

About (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136712997) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136712997
• Molecular Formula: C27H25N5O2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.20
• IUPAC Name: (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1
• InChI: InChI=1S/C27H25N5O2/c1-18-7-6-8-20(15-18)16-34-23-13-11-21(12-14-23)25-24(19(2)30-27-28-17-29-32(25)27)26(33)31-22-9-4-3-5-10-22/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,28,29,30)/t25-/m1/s1
• InChIKey: LBGUPRYUEJUJGJ-RUZDIDTESA-N
• XLogP: 5.09
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136712997) is (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3cccc(C)c3)cc2)n2ncnc2N1.

What is the InChIKey of (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is LBGUPRYUEJUJGJ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25N5O2/c1-18-7-6-8-20(15-18)16-34-23-13-11-21(12-14-23)25-24(19(2)30-27-28-17-29-32(25)27)26(33)31-22-9-4-3-5-10-22/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,28,29,30)/t25-/m1/s1.

What are the key properties of (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-methyl-7-[4-[(3-methylphenyl)methoxy]phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136712997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).